USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 223 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 13 LYS NZ :NH3+ -127:sc= -1.19 (180deg=-2.95!) USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot -45:sc= 0.0641! USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 179:sc= 1.04 USER MOD Single : A 23 TYR OH : rot 0:sc= -0.687 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= -3.4! C(o=-3.4!,f=-21!) USER MOD Single : A 27 HIS : no HD1:sc= -3.24! C(o=-3.2!,f=-6.2!) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0.00299 USER MOD Single : A 30 ASN : amide:sc= -0.0111 X(o=-0.011,f=-0.13) USER MOD Single : A 32 SER OG : rot 180:sc= -0.486 USER MOD Single : A 33 GLN : amide:sc= -3.66! K(o=-3.7!,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 57 N TRP A 11 8.504 3.755 0.166 1.00 15.00 N ATOM 58 CA TRP A 11 7.169 3.461 -0.344 1.00 15.00 C ATOM 59 C TRP A 11 7.229 2.880 -1.758 1.00 15.00 C ATOM 60 O TRP A 11 7.681 3.540 -2.696 1.00 15.00 O ATOM 61 CB TRP A 11 6.305 4.727 -0.343 1.00 15.00 C ATOM 62 CG TRP A 11 6.045 5.303 1.022 1.00 15.00 C ATOM 63 CD1 TRP A 11 6.932 5.959 1.824 1.00 15.00 C ATOM 64 CD2 TRP A 11 4.806 5.293 1.738 1.00 15.00 C ATOM 65 NE1 TRP A 11 6.324 6.355 2.986 1.00 15.00 N ATOM 66 CE2 TRP A 11 5.021 5.959 2.960 1.00 15.00 C ATOM 67 CE3 TRP A 11 3.541 4.786 1.466 1.00 15.00 C ATOM 68 CZ2 TRP A 11 4.015 6.130 3.904 1.00 15.00 C ATOM 69 CZ3 TRP A 11 2.541 4.956 2.401 1.00 15.00 C ATOM 70 CH2 TRP A 11 2.783 5.624 3.608 1.00 15.00 C ATOM 0 HA TRP A 11 6.721 2.717 0.315 1.00 15.00 H new ATOM 0 HB2 TRP A 11 6.792 5.485 -0.957 1.00 15.00 H new ATOM 0 HB3 TRP A 11 5.349 4.500 -0.816 1.00 15.00 H new ATOM 0 HD1 TRP A 11 7.968 6.141 1.578 1.00 15.00 H new ATOM 0 HE1 TRP A 11 6.774 6.864 3.747 1.00 15.00 H new ATOM 0 HE3 TRP A 11 3.344 4.268 0.539 1.00 15.00 H new ATOM 0 HZ2 TRP A 11 4.201 6.644 4.836 1.00 15.00 H new ATOM 0 HZ3 TRP A 11 1.554 4.567 2.199 1.00 15.00 H new ATOM 0 HH2 TRP A 11 1.978 5.741 4.319 1.00 15.00 H new ATOM 81 N GLU A 12 6.774 1.644 -1.896 1.00 15.00 N ATOM 82 CA GLU A 12 6.679 0.981 -3.192 1.00 15.00 C ATOM 83 C GLU A 12 5.224 0.904 -3.599 1.00 15.00 C ATOM 84 O GLU A 12 4.359 0.690 -2.759 1.00 15.00 O ATOM 85 CB GLU A 12 7.226 -0.445 -3.108 1.00 15.00 C ATOM 86 CG GLU A 12 8.553 -0.556 -2.380 1.00 15.00 C ATOM 87 CD GLU A 12 9.028 -1.988 -2.260 1.00 15.00 C ATOM 88 OE1 GLU A 12 8.199 -2.876 -1.976 1.00 15.00 O ATOM 89 OE2 GLU A 12 10.244 -2.229 -2.414 1.00 15.00 O1- ATOM 0 H GLU A 12 6.460 1.070 -1.114 1.00 15.00 H new ATOM 0 HA GLU A 12 7.259 1.550 -3.918 1.00 15.00 H new ATOM 0 HB2 GLU A 12 6.493 -1.075 -2.604 1.00 15.00 H new ATOM 0 HB3 GLU A 12 7.343 -0.838 -4.118 1.00 15.00 H new ATOM 0 HG2 GLU A 12 9.305 0.030 -2.909 1.00 15.00 H new ATOM 0 HG3 GLU A 12 8.455 -0.124 -1.384 1.00 15.00 H new ATOM 96 N LYS A 13 4.934 1.040 -4.871 1.00 15.00 N ATOM 97 CA LYS A 13 3.560 0.924 -5.300 1.00 15.00 C ATOM 98 C LYS A 13 3.225 -0.516 -5.647 1.00 15.00 C ATOM 99 O LYS A 13 3.441 -0.993 -6.763 1.00 15.00 O ATOM 100 CB LYS A 13 3.237 1.901 -6.420 1.00 15.00 C ATOM 101 CG LYS A 13 3.220 3.329 -5.911 1.00 15.00 C ATOM 102 CD LYS A 13 2.505 4.293 -6.841 1.00 15.00 C ATOM 103 CE LYS A 13 1.100 3.835 -7.212 1.00 15.00 C ATOM 104 NZ LYS A 13 1.089 2.955 -8.412 1.00 15.00 N1+ ATOM 0 H LYS A 13 5.611 1.226 -5.611 1.00 15.00 H new ATOM 0 HA LYS A 13 2.914 1.205 -4.468 1.00 15.00 H new ATOM 0 HB2 LYS A 13 3.976 1.804 -7.216 1.00 15.00 H new ATOM 0 HB3 LYS A 13 2.268 1.655 -6.853 1.00 15.00 H new ATOM 0 HG2 LYS A 13 2.737 3.353 -4.934 1.00 15.00 H new ATOM 0 HG3 LYS A 13 4.246 3.668 -5.768 1.00 15.00 H new ATOM 0 HD2 LYS A 13 2.448 5.272 -6.365 1.00 15.00 H new ATOM 0 HD3 LYS A 13 3.093 4.414 -7.751 1.00 15.00 H new ATOM 0 HE2 LYS A 13 0.660 3.301 -6.369 1.00 15.00 H new ATOM 0 HE3 LYS A 13 0.474 4.707 -7.399 1.00 15.00 H new ATOM 0 HZ1 LYS A 13 0.417 3.330 -9.111 1.00 15.00 H new ATOM 0 HZ2 LYS A 13 2.041 2.925 -8.829 1.00 15.00 H new ATOM 0 HZ3 LYS A 13 0.801 1.995 -8.136 1.00 15.00 H new ATOM 118 N ARG A 14 2.733 -1.195 -4.631 1.00 15.00 N ATOM 119 CA ARG A 14 2.429 -2.611 -4.664 1.00 15.00 C ATOM 120 C ARG A 14 0.941 -2.788 -4.953 1.00 15.00 C ATOM 121 O ARG A 14 0.140 -1.922 -4.612 1.00 15.00 O ATOM 122 CB ARG A 14 2.839 -3.229 -3.319 1.00 15.00 C ATOM 123 CG ARG A 14 2.703 -4.740 -3.236 1.00 15.00 C ATOM 124 CD ARG A 14 3.159 -5.254 -1.877 1.00 15.00 C ATOM 125 NE ARG A 14 3.228 -6.715 -1.817 1.00 15.00 N ATOM 126 CZ ARG A 14 2.693 -7.450 -0.839 1.00 15.00 C ATOM 127 NH1 ARG A 14 1.988 -6.869 0.129 1.00 15.00 N1+ ATOM 128 NH2 ARG A 14 2.865 -8.766 -0.825 1.00 15.00 N ATOM 0 H ARG A 14 2.527 -0.762 -3.731 1.00 15.00 H new ATOM 0 HA ARG A 14 2.983 -3.121 -5.452 1.00 15.00 H new ATOM 0 HB2 ARG A 14 3.876 -2.961 -3.115 1.00 15.00 H new ATOM 0 HB3 ARG A 14 2.233 -2.781 -2.531 1.00 15.00 H new ATOM 0 HG2 ARG A 14 1.665 -5.025 -3.407 1.00 15.00 H new ATOM 0 HG3 ARG A 14 3.296 -5.206 -4.023 1.00 15.00 H new ATOM 0 HD2 ARG A 14 4.140 -4.839 -1.647 1.00 15.00 H new ATOM 0 HD3 ARG A 14 2.473 -4.895 -1.109 1.00 15.00 H new ATOM 0 HE ARG A 14 3.715 -7.202 -2.569 1.00 15.00 H new ATOM 0 HH11 ARG A 14 1.854 -5.858 0.126 1.00 15.00 H new ATOM 0 HH12 ARG A 14 1.581 -7.435 0.874 1.00 15.00 H new ATOM 0 HH21 ARG A 14 3.407 -9.217 -1.562 1.00 15.00 H new ATOM 0 HH22 ARG A 14 2.456 -9.326 -0.077 1.00 15.00 H new ATOM 142 N MET A 15 0.566 -3.880 -5.595 1.00 15.00 N ATOM 143 CA MET A 15 -0.796 -4.027 -6.095 1.00 15.00 C ATOM 144 C MET A 15 -1.721 -4.661 -5.060 1.00 15.00 C ATOM 145 O MET A 15 -1.341 -5.583 -4.334 1.00 15.00 O ATOM 146 CB MET A 15 -0.800 -4.870 -7.370 1.00 15.00 C ATOM 147 CG MET A 15 0.008 -4.259 -8.499 1.00 15.00 C ATOM 148 SD MET A 15 -0.027 -5.256 -10.000 1.00 15.00 S ATOM 149 CE MET A 15 1.046 -4.294 -11.063 1.00 15.00 C ATOM 0 H MET A 15 1.177 -4.674 -5.783 1.00 15.00 H new ATOM 0 HA MET A 15 -1.172 -3.027 -6.311 1.00 15.00 H new ATOM 0 HB2 MET A 15 -0.403 -5.860 -7.144 1.00 15.00 H new ATOM 0 HB3 MET A 15 -1.829 -5.007 -7.703 1.00 15.00 H new ATOM 0 HG2 MET A 15 -0.379 -3.264 -8.720 1.00 15.00 H new ATOM 0 HG3 MET A 15 1.041 -4.135 -8.175 1.00 15.00 H new ATOM 0 HE1 MET A 15 1.127 -4.781 -12.035 1.00 15.00 H new ATOM 0 HE2 MET A 15 0.630 -3.295 -11.192 1.00 15.00 H new ATOM 0 HE3 MET A 15 2.035 -4.220 -10.610 1.00 15.00 H new ATOM 159 N SER A 16 -2.953 -4.173 -5.046 1.00 15.00 N ATOM 160 CA SER A 16 -3.989 -4.627 -4.139 1.00 15.00 C ATOM 161 C SER A 16 -4.738 -5.777 -4.778 1.00 15.00 C ATOM 162 O SER A 16 -5.214 -5.663 -5.918 1.00 15.00 O ATOM 163 CB SER A 16 -4.968 -3.493 -3.850 1.00 15.00 C ATOM 164 OG SER A 16 -4.299 -2.323 -3.421 1.00 15.00 O ATOM 0 H SER A 16 -3.263 -3.436 -5.679 1.00 15.00 H new ATOM 0 HA SER A 16 -3.530 -4.950 -3.205 1.00 15.00 H new ATOM 0 HB2 SER A 16 -5.546 -3.274 -4.747 1.00 15.00 H new ATOM 0 HB3 SER A 16 -5.676 -3.809 -3.084 1.00 15.00 H new ATOM 0 HG SER A 16 -3.617 -2.560 -2.759 1.00 15.00 H new ATOM 170 N ARG A 17 -4.909 -6.824 -3.985 1.00 15.00 N ATOM 171 CA ARG A 17 -5.195 -8.164 -4.474 1.00 15.00 C ATOM 172 C ARG A 17 -6.597 -8.312 -5.068 1.00 15.00 C ATOM 173 O ARG A 17 -6.748 -8.436 -6.282 1.00 15.00 O ATOM 174 CB ARG A 17 -5.017 -9.135 -3.309 1.00 15.00 C ATOM 175 CG ARG A 17 -5.355 -10.572 -3.645 1.00 15.00 C ATOM 176 CD ARG A 17 -5.265 -11.466 -2.424 1.00 15.00 C ATOM 177 NE ARG A 17 -6.202 -11.060 -1.377 1.00 15.00 N ATOM 178 CZ ARG A 17 -6.794 -11.909 -0.544 1.00 15.00 C ATOM 179 NH1 ARG A 17 -6.694 -13.216 -0.747 1.00 15.00 N1+ ATOM 180 NH2 ARG A 17 -7.544 -11.450 0.446 1.00 15.00 N ATOM 0 H ARG A 17 -4.852 -6.765 -2.968 1.00 15.00 H new ATOM 0 HA ARG A 17 -4.504 -8.380 -5.289 1.00 15.00 H new ATOM 0 HB2 ARG A 17 -3.984 -9.087 -2.965 1.00 15.00 H new ATOM 0 HB3 ARG A 17 -5.645 -8.810 -2.480 1.00 15.00 H new ATOM 0 HG2 ARG A 17 -6.362 -10.622 -4.060 1.00 15.00 H new ATOM 0 HG3 ARG A 17 -4.674 -10.936 -4.414 1.00 15.00 H new ATOM 0 HD2 ARG A 17 -5.469 -12.497 -2.714 1.00 15.00 H new ATOM 0 HD3 ARG A 17 -4.249 -11.441 -2.031 1.00 15.00 H new ATOM 0 HE ARG A 17 -6.413 -10.067 -1.281 1.00 15.00 H new ATOM 0 HH11 ARG A 17 -6.163 -13.569 -1.543 1.00 15.00 H new ATOM 0 HH12 ARG A 17 -7.149 -13.868 -0.107 1.00 15.00 H new ATOM 0 HH21 ARG A 17 -7.667 -10.445 0.569 1.00 15.00 H new ATOM 0 HH22 ARG A 17 -7.999 -12.101 1.086 1.00 15.00 H new ATOM 194 N SER A 18 -7.619 -8.270 -4.227 1.00 15.00 N ATOM 195 CA SER A 18 -8.971 -8.568 -4.681 1.00 15.00 C ATOM 196 C SER A 18 -9.664 -7.317 -5.206 1.00 15.00 C ATOM 197 O SER A 18 -10.708 -7.391 -5.853 1.00 15.00 O ATOM 198 CB SER A 18 -9.785 -9.180 -3.539 1.00 15.00 C ATOM 199 OG SER A 18 -9.060 -10.220 -2.902 1.00 15.00 O ATOM 0 H SER A 18 -7.542 -8.035 -3.237 1.00 15.00 H new ATOM 0 HA SER A 18 -8.903 -9.285 -5.499 1.00 15.00 H new ATOM 0 HB2 SER A 18 -10.036 -8.408 -2.812 1.00 15.00 H new ATOM 0 HB3 SER A 18 -10.726 -9.571 -3.926 1.00 15.00 H new ATOM 0 HG SER A 18 -9.598 -10.596 -2.174 1.00 15.00 H new ATOM 205 N SER A 19 -9.087 -6.171 -4.902 1.00 15.00 N ATOM 206 CA SER A 19 -9.660 -4.899 -5.298 1.00 15.00 C ATOM 207 C SER A 19 -9.148 -4.441 -6.661 1.00 15.00 C ATOM 208 O SER A 19 -9.794 -3.638 -7.333 1.00 15.00 O ATOM 209 CB SER A 19 -9.338 -3.862 -4.233 1.00 15.00 C ATOM 210 OG SER A 19 -7.987 -3.984 -3.835 1.00 15.00 O ATOM 0 H SER A 19 -8.215 -6.095 -4.378 1.00 15.00 H new ATOM 0 HA SER A 19 -10.739 -5.019 -5.390 1.00 15.00 H new ATOM 0 HB2 SER A 19 -9.523 -2.860 -4.621 1.00 15.00 H new ATOM 0 HB3 SER A 19 -9.993 -3.996 -3.372 1.00 15.00 H new ATOM 0 HG SER A 19 -7.782 -3.303 -3.160 1.00 15.00 H new ATOM 216 N GLY A 20 -7.980 -4.945 -7.058 1.00 15.00 N ATOM 217 CA GLY A 20 -7.357 -4.492 -8.288 1.00 15.00 C ATOM 218 C GLY A 20 -7.035 -3.012 -8.232 1.00 15.00 C ATOM 219 O GLY A 20 -7.490 -2.234 -9.072 1.00 15.00 O ATOM 0 H GLY A 20 -7.457 -5.658 -6.549 1.00 15.00 H new ATOM 0 HA2 GLY A 20 -6.443 -5.058 -8.465 1.00 15.00 H new ATOM 0 HA3 GLY A 20 -8.022 -4.690 -9.129 1.00 15.00 H new ATOM 223 N ARG A 21 -6.250 -2.626 -7.236 1.00 15.00 N ATOM 224 CA ARG A 21 -6.007 -1.205 -6.952 1.00 15.00 C ATOM 225 C ARG A 21 -4.532 -0.952 -6.665 1.00 15.00 C ATOM 226 O ARG A 21 -3.841 -1.833 -6.208 1.00 15.00 O ATOM 227 CB ARG A 21 -6.860 -0.731 -5.766 1.00 15.00 C ATOM 228 CG ARG A 21 -6.673 0.748 -5.458 1.00 15.00 C ATOM 229 CD ARG A 21 -7.581 1.233 -4.341 1.00 15.00 C ATOM 230 NE ARG A 21 -7.339 2.644 -4.038 1.00 15.00 N ATOM 231 CZ ARG A 21 -8.276 3.595 -4.067 1.00 15.00 C ATOM 232 NH1 ARG A 21 -9.533 3.292 -4.371 1.00 15.00 N1+ ATOM 233 NH2 ARG A 21 -7.955 4.851 -3.791 1.00 15.00 N ATOM 0 H ARG A 21 -5.768 -3.270 -6.608 1.00 15.00 H new ATOM 0 HA ARG A 21 -6.292 -0.637 -7.837 1.00 15.00 H new ATOM 0 HB2 ARG A 21 -7.911 -0.922 -5.981 1.00 15.00 H new ATOM 0 HB3 ARG A 21 -6.604 -1.316 -4.883 1.00 15.00 H new ATOM 0 HG2 ARG A 21 -5.634 0.929 -5.181 1.00 15.00 H new ATOM 0 HG3 ARG A 21 -6.869 1.330 -6.359 1.00 15.00 H new ATOM 0 HD2 ARG A 21 -8.623 1.094 -4.629 1.00 15.00 H new ATOM 0 HD3 ARG A 21 -7.415 0.632 -3.447 1.00 15.00 H new ATOM 0 HE ARG A 21 -6.390 2.920 -3.787 1.00 15.00 H new ATOM 0 HH11 ARG A 21 -9.788 2.328 -4.584 1.00 15.00 H new ATOM 0 HH12 ARG A 21 -10.243 4.024 -4.391 1.00 15.00 H new ATOM 0 HH21 ARG A 21 -6.992 5.091 -3.556 1.00 15.00 H new ATOM 0 HH22 ARG A 21 -8.671 5.577 -3.813 1.00 15.00 H new ATOM 247 N VAL A 22 -4.032 0.234 -6.963 1.00 15.00 N ATOM 248 CA VAL A 22 -2.653 0.554 -6.608 1.00 15.00 C ATOM 249 C VAL A 22 -2.579 1.169 -5.207 1.00 15.00 C ATOM 250 O VAL A 22 -3.225 2.177 -4.918 1.00 15.00 O ATOM 251 CB VAL A 22 -1.997 1.509 -7.632 1.00 15.00 C ATOM 252 CG1 VAL A 22 -1.746 0.787 -8.945 1.00 15.00 C ATOM 253 CG2 VAL A 22 -2.863 2.741 -7.864 1.00 15.00 C ATOM 0 H VAL A 22 -4.542 0.978 -7.438 1.00 15.00 H new ATOM 0 HA VAL A 22 -2.099 -0.385 -6.619 1.00 15.00 H new ATOM 0 HB VAL A 22 -1.041 1.837 -7.223 1.00 15.00 H new ATOM 0 HG11 VAL A 22 -1.284 1.473 -9.655 1.00 15.00 H new ATOM 0 HG12 VAL A 22 -1.081 -0.060 -8.773 1.00 15.00 H new ATOM 0 HG13 VAL A 22 -2.692 0.429 -9.350 1.00 15.00 H new ATOM 0 HG21 VAL A 22 -2.378 3.395 -8.588 1.00 15.00 H new ATOM 0 HG22 VAL A 22 -3.837 2.435 -8.247 1.00 15.00 H new ATOM 0 HG23 VAL A 22 -2.995 3.275 -6.923 1.00 15.00 H new ATOM 263 N TYR A 23 -1.808 0.531 -4.329 1.00 15.00 N ATOM 264 CA TYR A 23 -1.645 1.008 -2.961 1.00 15.00 C ATOM 265 C TYR A 23 -0.162 1.162 -2.633 1.00 15.00 C ATOM 266 O TYR A 23 0.680 0.442 -3.168 1.00 15.00 O ATOM 267 CB TYR A 23 -2.337 0.076 -1.953 1.00 15.00 C ATOM 268 CG TYR A 23 -1.577 -1.177 -1.555 1.00 15.00 C ATOM 269 CD1 TYR A 23 -1.655 -2.330 -2.316 1.00 15.00 C ATOM 270 CD2 TYR A 23 -0.813 -1.214 -0.392 1.00 15.00 C ATOM 271 CE1 TYR A 23 -0.994 -3.481 -1.943 1.00 15.00 C ATOM 272 CE2 TYR A 23 -0.152 -2.366 -0.010 1.00 15.00 C ATOM 273 CZ TYR A 23 -0.244 -3.495 -0.791 1.00 15.00 C ATOM 274 OH TYR A 23 0.399 -4.651 -0.411 1.00 15.00 O ATOM 0 H TYR A 23 -1.286 -0.319 -4.543 1.00 15.00 H new ATOM 0 HA TYR A 23 -2.125 1.983 -2.882 1.00 15.00 H new ATOM 0 HB2 TYR A 23 -2.549 0.648 -1.050 1.00 15.00 H new ATOM 0 HB3 TYR A 23 -3.297 -0.226 -2.371 1.00 15.00 H new ATOM 0 HD1 TYR A 23 -2.245 -2.328 -3.220 1.00 15.00 H new ATOM 0 HD2 TYR A 23 -0.736 -0.329 0.221 1.00 15.00 H new ATOM 0 HE1 TYR A 23 -1.065 -4.369 -2.554 1.00 15.00 H new ATOM 0 HE2 TYR A 23 0.434 -2.380 0.897 1.00 15.00 H new ATOM 0 HH TYR A 23 0.217 -5.357 -1.066 1.00 15.00 H new ATOM 284 N TYR A 24 0.157 2.093 -1.753 1.00 15.00 N ATOM 285 CA TYR A 24 1.539 2.353 -1.392 1.00 15.00 C ATOM 286 C TYR A 24 1.955 1.480 -0.200 1.00 15.00 C ATOM 287 O TYR A 24 1.494 1.673 0.922 1.00 15.00 O ATOM 288 CB TYR A 24 1.724 3.820 -1.016 1.00 15.00 C ATOM 289 CG TYR A 24 1.642 4.800 -2.165 1.00 15.00 C ATOM 290 CD1 TYR A 24 0.419 5.272 -2.623 1.00 15.00 C ATOM 291 CD2 TYR A 24 2.798 5.279 -2.767 1.00 15.00 C ATOM 292 CE1 TYR A 24 0.353 6.191 -3.653 1.00 15.00 C ATOM 293 CE2 TYR A 24 2.740 6.203 -3.788 1.00 15.00 C ATOM 294 CZ TYR A 24 1.517 6.654 -4.229 1.00 15.00 C ATOM 295 OH TYR A 24 1.455 7.584 -5.239 1.00 15.00 O ATOM 0 H TYR A 24 -0.523 2.683 -1.274 1.00 15.00 H new ATOM 0 HA TYR A 24 2.162 2.115 -2.254 1.00 15.00 H new ATOM 0 HB2 TYR A 24 0.967 4.087 -0.279 1.00 15.00 H new ATOM 0 HB3 TYR A 24 2.694 3.934 -0.532 1.00 15.00 H new ATOM 0 HD1 TYR A 24 -0.493 4.916 -2.168 1.00 15.00 H new ATOM 0 HD2 TYR A 24 3.759 4.921 -2.429 1.00 15.00 H new ATOM 0 HE1 TYR A 24 -0.605 6.545 -4.005 1.00 15.00 H new ATOM 0 HE2 TYR A 24 3.649 6.571 -4.239 1.00 15.00 H new ATOM 0 HH TYR A 24 2.362 7.806 -5.535 1.00 15.00 H new ATOM 305 N PHE A 25 2.805 0.506 -0.459 1.00 15.00 N ATOM 306 CA PHE A 25 3.335 -0.361 0.583 1.00 15.00 C ATOM 307 C PHE A 25 4.743 0.085 0.968 1.00 15.00 C ATOM 308 O PHE A 25 5.646 0.105 0.138 1.00 15.00 O ATOM 309 CB PHE A 25 3.348 -1.826 0.104 1.00 15.00 C ATOM 310 CG PHE A 25 4.207 -2.734 0.945 1.00 15.00 C ATOM 311 CD1 PHE A 25 3.705 -3.364 2.078 1.00 15.00 C ATOM 312 CD2 PHE A 25 5.535 -2.933 0.609 1.00 15.00 C ATOM 313 CE1 PHE A 25 4.518 -4.169 2.851 1.00 15.00 C ATOM 314 CE2 PHE A 25 6.347 -3.728 1.381 1.00 15.00 C ATOM 315 CZ PHE A 25 5.844 -4.345 2.503 1.00 15.00 C ATOM 0 H PHE A 25 3.149 0.291 -1.395 1.00 15.00 H new ATOM 0 HA PHE A 25 2.693 -0.290 1.461 1.00 15.00 H new ATOM 0 HB2 PHE A 25 2.327 -2.207 0.102 1.00 15.00 H new ATOM 0 HB3 PHE A 25 3.702 -1.858 -0.926 1.00 15.00 H new ATOM 0 HD1 PHE A 25 2.671 -3.223 2.356 1.00 15.00 H new ATOM 0 HD2 PHE A 25 5.938 -2.457 -0.272 1.00 15.00 H new ATOM 0 HE1 PHE A 25 4.119 -4.660 3.726 1.00 15.00 H new ATOM 0 HE2 PHE A 25 7.382 -3.869 1.107 1.00 15.00 H new ATOM 0 HZ PHE A 25 6.485 -4.966 3.111 1.00 15.00 H new ATOM 325 N ASN A 26 4.926 0.446 2.225 1.00 15.00 N ATOM 326 CA ASN A 26 6.236 0.847 2.721 1.00 15.00 C ATOM 327 C ASN A 26 6.763 -0.216 3.685 1.00 15.00 C ATOM 328 O ASN A 26 6.086 -0.568 4.643 1.00 15.00 O ATOM 329 CB ASN A 26 6.130 2.209 3.428 1.00 15.00 C ATOM 330 CG ASN A 26 7.463 2.725 3.939 1.00 15.00 C ATOM 331 OD1 ASN A 26 8.393 1.964 4.173 1.00 15.00 O ATOM 332 ND2 ASN A 26 7.562 4.028 4.134 1.00 15.00 N ATOM 0 H ASN A 26 4.184 0.471 2.925 1.00 15.00 H new ATOM 0 HA ASN A 26 6.930 0.942 1.886 1.00 15.00 H new ATOM 0 HB2 ASN A 26 5.707 2.938 2.736 1.00 15.00 H new ATOM 0 HB3 ASN A 26 5.436 2.123 4.265 1.00 15.00 H new ATOM 0 HD21 ASN A 26 8.431 4.426 4.489 1.00 15.00 H new ATOM 0 HD22 ASN A 26 6.769 4.636 3.929 1.00 15.00 H new ATOM 339 N HIS A 27 7.976 -0.720 3.451 1.00 15.00 N ATOM 340 CA HIS A 27 8.534 -1.754 4.330 1.00 15.00 C ATOM 341 C HIS A 27 9.649 -1.238 5.233 1.00 15.00 C ATOM 342 O HIS A 27 10.256 -2.019 5.960 1.00 15.00 O ATOM 343 CB HIS A 27 9.016 -2.994 3.563 1.00 15.00 C ATOM 344 CG HIS A 27 9.798 -2.722 2.319 1.00 15.00 C ATOM 345 ND1 HIS A 27 11.047 -2.141 2.300 1.00 15.00 N ATOM 346 CD2 HIS A 27 9.484 -2.980 1.035 1.00 15.00 C ATOM 347 CE1 HIS A 27 11.465 -2.052 1.050 1.00 15.00 C ATOM 348 NE2 HIS A 27 10.535 -2.553 0.265 1.00 15.00 N ATOM 0 H HIS A 27 8.581 -0.439 2.679 1.00 15.00 H new ATOM 0 HA HIS A 27 7.699 -2.050 4.966 1.00 15.00 H new ATOM 0 HB2 HIS A 27 9.630 -3.597 4.232 1.00 15.00 H new ATOM 0 HB3 HIS A 27 8.147 -3.596 3.299 1.00 15.00 H new ATOM 0 HD2 HIS A 27 8.573 -3.438 0.678 1.00 15.00 H new ATOM 0 HE1 HIS A 27 12.409 -1.639 0.727 1.00 15.00 H new ATOM 0 HE2 HIS A 27 10.588 -2.614 -0.752 1.00 15.00 H new ATOM 357 N ILE A 28 9.919 0.063 5.221 1.00 15.00 N ATOM 358 CA ILE A 28 10.804 0.621 6.237 1.00 15.00 C ATOM 359 C ILE A 28 10.001 0.773 7.521 1.00 15.00 C ATOM 360 O ILE A 28 10.479 0.492 8.618 1.00 15.00 O ATOM 361 CB ILE A 28 11.444 1.987 5.843 1.00 15.00 C ATOM 362 CG1 ILE A 28 10.408 3.119 5.834 1.00 15.00 C ATOM 363 CG2 ILE A 28 12.122 1.881 4.485 1.00 15.00 C ATOM 364 CD1 ILE A 28 11.005 4.504 5.746 1.00 15.00 C ATOM 0 H ILE A 28 9.552 0.732 4.544 1.00 15.00 H new ATOM 0 HA ILE A 28 11.642 -0.066 6.359 1.00 15.00 H new ATOM 0 HB ILE A 28 12.192 2.230 6.598 1.00 15.00 H new ATOM 0 HG12 ILE A 28 9.733 2.972 4.991 1.00 15.00 H new ATOM 0 HG13 ILE A 28 9.805 3.052 6.740 1.00 15.00 H new ATOM 0 HG21 ILE A 28 12.564 2.842 4.223 1.00 15.00 H new ATOM 0 HG22 ILE A 28 12.903 1.122 4.526 1.00 15.00 H new ATOM 0 HG23 ILE A 28 11.385 1.603 3.731 1.00 15.00 H new ATOM 0 HD11 ILE A 28 10.206 5.245 5.745 1.00 15.00 H new ATOM 0 HD12 ILE A 28 11.657 4.674 6.603 1.00 15.00 H new ATOM 0 HD13 ILE A 28 11.584 4.593 4.827 1.00 15.00 H new ATOM 376 N THR A 29 8.759 1.210 7.354 1.00 15.00 N ATOM 377 CA THR A 29 7.808 1.273 8.440 1.00 15.00 C ATOM 378 C THR A 29 7.026 -0.035 8.533 1.00 15.00 C ATOM 379 O THR A 29 6.451 -0.356 9.576 1.00 15.00 O ATOM 380 CB THR A 29 6.840 2.451 8.239 1.00 15.00 C ATOM 381 OG1 THR A 29 6.236 2.374 6.943 1.00 15.00 O ATOM 382 CG2 THR A 29 7.565 3.780 8.378 1.00 15.00 C ATOM 0 H THR A 29 8.389 1.529 6.459 1.00 15.00 H new ATOM 0 HA THR A 29 8.355 1.425 9.370 1.00 15.00 H new ATOM 0 HB THR A 29 6.070 2.390 9.008 1.00 15.00 H new ATOM 0 HG1 THR A 29 5.620 3.127 6.824 1.00 15.00 H new ATOM 0 HG21 THR A 29 6.858 4.597 8.231 1.00 15.00 H new ATOM 0 HG22 THR A 29 8.003 3.853 9.373 1.00 15.00 H new ATOM 0 HG23 THR A 29 8.354 3.844 7.629 1.00 15.00 H new ATOM 390 N ASN A 30 7.021 -0.778 7.417 1.00 15.00 N ATOM 391 CA ASN A 30 6.302 -2.057 7.296 1.00 15.00 C ATOM 392 C ASN A 30 4.795 -1.803 7.322 1.00 15.00 C ATOM 393 O ASN A 30 3.996 -2.692 7.601 1.00 15.00 O ATOM 394 CB ASN A 30 6.718 -3.017 8.419 1.00 15.00 C ATOM 395 CG ASN A 30 6.550 -4.482 8.045 1.00 15.00 C ATOM 396 OD1 ASN A 30 5.688 -4.849 7.246 1.00 15.00 O ATOM 397 ND2 ASN A 30 7.382 -5.330 8.624 1.00 15.00 N ATOM 0 H ASN A 30 7.518 -0.508 6.568 1.00 15.00 H new ATOM 0 HA ASN A 30 6.561 -2.525 6.346 1.00 15.00 H new ATOM 0 HB2 ASN A 30 7.760 -2.832 8.679 1.00 15.00 H new ATOM 0 HB3 ASN A 30 6.125 -2.805 9.308 1.00 15.00 H new ATOM 0 HD21 ASN A 30 7.323 -6.326 8.414 1.00 15.00 H new ATOM 0 HD22 ASN A 30 8.083 -4.988 9.281 1.00 15.00 H new ATOM 404 N ALA A 31 4.417 -0.581 6.977 1.00 15.00 N ATOM 405 CA ALA A 31 3.020 -0.189 6.955 1.00 15.00 C ATOM 406 C ALA A 31 2.486 -0.160 5.528 1.00 15.00 C ATOM 407 O ALA A 31 3.091 0.439 4.637 1.00 15.00 O ATOM 408 CB ALA A 31 2.849 1.170 7.613 1.00 15.00 C ATOM 0 H ALA A 31 5.065 0.159 6.707 1.00 15.00 H new ATOM 0 HA ALA A 31 2.446 -0.927 7.515 1.00 15.00 H new ATOM 0 HB1 ALA A 31 1.797 1.455 7.591 1.00 15.00 H new ATOM 0 HB2 ALA A 31 3.190 1.119 8.647 1.00 15.00 H new ATOM 0 HB3 ALA A 31 3.437 1.912 7.073 1.00 15.00 H new ATOM 414 N SER A 32 1.355 -0.810 5.318 1.00 15.00 N ATOM 415 CA SER A 32 0.704 -0.830 4.019 1.00 15.00 C ATOM 416 C SER A 32 -0.384 0.238 3.970 1.00 15.00 C ATOM 417 O SER A 32 -1.332 0.198 4.757 1.00 15.00 O ATOM 418 CB SER A 32 0.105 -2.212 3.768 1.00 15.00 C ATOM 419 OG SER A 32 1.099 -3.218 3.830 1.00 15.00 O ATOM 0 H SER A 32 0.863 -1.337 6.040 1.00 15.00 H new ATOM 0 HA SER A 32 1.437 -0.617 3.241 1.00 15.00 H new ATOM 0 HB2 SER A 32 -0.669 -2.416 4.508 1.00 15.00 H new ATOM 0 HB3 SER A 32 -0.375 -2.231 2.790 1.00 15.00 H new ATOM 0 HG SER A 32 0.689 -4.093 3.667 1.00 15.00 H new ATOM 425 N GLN A 33 -0.241 1.198 3.064 1.00 15.00 N ATOM 426 CA GLN A 33 -1.148 2.336 3.013 1.00 15.00 C ATOM 427 C GLN A 33 -1.789 2.478 1.634 1.00 15.00 C ATOM 428 O GLN A 33 -1.116 2.757 0.646 1.00 15.00 O ATOM 429 CB GLN A 33 -0.396 3.621 3.364 1.00 15.00 C ATOM 430 CG GLN A 33 0.395 3.529 4.661 1.00 15.00 C ATOM 431 CD GLN A 33 -0.484 3.444 5.887 1.00 15.00 C ATOM 432 OE1 GLN A 33 -1.572 4.005 5.926 1.00 15.00 O ATOM 433 NE2 GLN A 33 -0.018 2.737 6.901 1.00 15.00 N ATOM 0 H GLN A 33 0.493 1.210 2.356 1.00 15.00 H new ATOM 0 HA GLN A 33 -1.940 2.163 3.741 1.00 15.00 H new ATOM 0 HB2 GLN A 33 0.285 3.867 2.550 1.00 15.00 H new ATOM 0 HB3 GLN A 33 -1.110 4.441 3.441 1.00 15.00 H new ATOM 0 HG2 GLN A 33 1.042 2.652 4.624 1.00 15.00 H new ATOM 0 HG3 GLN A 33 1.044 4.401 4.746 1.00 15.00 H new ATOM 0 HE21 GLN A 33 0.893 2.284 6.831 1.00 15.00 H new ATOM 0 HE22 GLN A 33 -0.569 2.644 7.754 1.00 15.00 H new ATOM 442 N TRP A 34 -3.089 2.268 1.579 1.00 15.00 N ATOM 443 CA TRP A 34 -3.856 2.463 0.354 1.00 15.00 C ATOM 444 C TRP A 34 -4.237 3.909 0.239 1.00 15.00 C ATOM 445 O TRP A 34 -4.335 4.478 -0.851 1.00 15.00 O ATOM 446 CB TRP A 34 -5.140 1.651 0.374 1.00 15.00 C ATOM 447 CG TRP A 34 -4.937 0.183 0.310 1.00 15.00 C ATOM 448 CD1 TRP A 34 -3.925 -0.544 0.856 1.00 15.00 C ATOM 449 CD2 TRP A 34 -5.805 -0.742 -0.318 1.00 15.00 C ATOM 450 NE1 TRP A 34 -4.108 -1.870 0.583 1.00 15.00 N ATOM 451 CE2 TRP A 34 -5.264 -2.017 -0.127 1.00 15.00 C ATOM 452 CE3 TRP A 34 -6.993 -0.605 -1.025 1.00 15.00 C ATOM 453 CZ2 TRP A 34 -5.874 -3.158 -0.616 1.00 15.00 C ATOM 454 CZ3 TRP A 34 -7.604 -1.739 -1.510 1.00 15.00 C ATOM 455 CH2 TRP A 34 -7.043 -3.002 -1.297 1.00 15.00 C ATOM 0 H TRP A 34 -3.646 1.959 2.375 1.00 15.00 H new ATOM 0 HA TRP A 34 -3.237 2.143 -0.484 1.00 15.00 H new ATOM 0 HB2 TRP A 34 -5.693 1.890 1.283 1.00 15.00 H new ATOM 0 HB3 TRP A 34 -5.762 1.957 -0.467 1.00 15.00 H new ATOM 0 HD1 TRP A 34 -3.101 -0.134 1.421 1.00 15.00 H new ATOM 0 HE1 TRP A 34 -3.483 -2.626 0.864 1.00 15.00 H new ATOM 0 HE3 TRP A 34 -7.428 0.370 -1.190 1.00 15.00 H new ATOM 0 HZ2 TRP A 34 -5.440 -4.135 -0.464 1.00 15.00 H new ATOM 0 HZ3 TRP A 34 -8.528 -1.652 -2.062 1.00 15.00 H new ATOM 0 HH2 TRP A 34 -7.549 -3.875 -1.682 1.00 15.00 H new ATOM 466 N GLU A 35 -4.493 4.477 1.390 1.00 15.00 N ATOM 467 CA GLU A 35 -4.890 5.842 1.489 1.00 15.00 C ATOM 468 C GLU A 35 -3.608 6.682 1.447 1.00 15.00 C ATOM 469 O GLU A 35 -2.556 6.228 1.897 1.00 15.00 O ATOM 470 CB GLU A 35 -5.735 6.016 2.765 1.00 15.00 C ATOM 471 CG GLU A 35 -4.938 6.088 4.056 1.00 15.00 C ATOM 472 CD GLU A 35 -4.623 4.721 4.625 1.00 15.00 C ATOM 473 OE1 GLU A 35 -3.863 3.969 3.989 1.00 15.00 O ATOM 474 OE2 GLU A 35 -5.138 4.401 5.720 1.00 15.00 O1- ATOM 0 H GLU A 35 -4.429 3.994 2.286 1.00 15.00 H new ATOM 0 HA GLU A 35 -5.525 6.175 0.668 1.00 15.00 H new ATOM 0 HB2 GLU A 35 -6.327 6.926 2.670 1.00 15.00 H new ATOM 0 HB3 GLU A 35 -6.437 5.185 2.834 1.00 15.00 H new ATOM 0 HG2 GLU A 35 -4.007 6.625 3.874 1.00 15.00 H new ATOM 0 HG3 GLU A 35 -5.499 6.663 4.793 1.00 15.00 H new ATOM 481 N ARG A 36 -3.686 7.893 0.916 1.00 15.00 N ATOM 482 CA ARG A 36 -2.487 8.578 0.435 1.00 15.00 C ATOM 483 C ARG A 36 -1.558 9.009 1.578 1.00 15.00 C ATOM 484 O ARG A 36 -1.996 9.611 2.559 1.00 15.00 O ATOM 485 CB ARG A 36 -2.884 9.795 -0.407 1.00 15.00 C ATOM 486 CG ARG A 36 -1.721 10.422 -1.163 1.00 15.00 C ATOM 487 CD ARG A 36 -2.158 11.651 -1.941 1.00 15.00 C ATOM 488 NE ARG A 36 -2.618 12.722 -1.059 1.00 15.00 N ATOM 489 CZ ARG A 36 -3.449 13.690 -1.437 1.00 15.00 C ATOM 490 NH1 ARG A 36 -3.888 13.741 -2.688 1.00 15.00 N1+ ATOM 491 NH2 ARG A 36 -3.826 14.616 -0.562 1.00 15.00 N ATOM 0 H ARG A 36 -4.553 8.419 0.806 1.00 15.00 H new ATOM 0 HA ARG A 36 -1.933 7.868 -0.179 1.00 15.00 H new ATOM 0 HB2 ARG A 36 -3.651 9.497 -1.121 1.00 15.00 H new ATOM 0 HB3 ARG A 36 -3.330 10.547 0.245 1.00 15.00 H new ATOM 0 HG2 ARG A 36 -0.935 10.696 -0.460 1.00 15.00 H new ATOM 0 HG3 ARG A 36 -1.294 9.689 -1.848 1.00 15.00 H new ATOM 0 HD2 ARG A 36 -1.326 12.012 -2.546 1.00 15.00 H new ATOM 0 HD3 ARG A 36 -2.958 11.379 -2.629 1.00 15.00 H new ATOM 0 HE ARG A 36 -2.282 12.728 -0.096 1.00 15.00 H new ATOM 0 HH11 ARG A 36 -3.589 13.037 -3.363 1.00 15.00 H new ATOM 0 HH12 ARG A 36 -4.525 14.484 -2.975 1.00 15.00 H new ATOM 0 HH21 ARG A 36 -3.478 14.584 0.396 1.00 15.00 H new ATOM 0 HH22 ARG A 36 -4.463 15.359 -0.849 1.00 15.00 H new ATOM 505 N PRO A 37 -0.244 8.707 1.429 1.00 15.00 N ATOM 506 CA PRO A 37 0.785 9.022 2.431 1.00 15.00 C ATOM 507 C PRO A 37 0.829 10.504 2.788 1.00 15.00 C ATOM 508 O PRO A 37 1.217 10.875 3.896 1.00 15.00 O ATOM 509 CB PRO A 37 2.113 8.608 1.766 1.00 15.00 C ATOM 510 CG PRO A 37 1.787 8.368 0.328 1.00 15.00 C ATOM 511 CD PRO A 37 0.331 8.011 0.267 1.00 15.00 C ATOM 0 HA PRO A 37 0.582 8.501 3.367 1.00 15.00 H new ATOM 0 HB2 PRO A 37 2.865 9.390 1.872 1.00 15.00 H new ATOM 0 HB3 PRO A 37 2.520 7.710 2.230 1.00 15.00 H new ATOM 0 HG2 PRO A 37 1.992 9.257 -0.268 1.00 15.00 H new ATOM 0 HG3 PRO A 37 2.400 7.563 -0.078 1.00 15.00 H new ATOM 0 HD2 PRO A 37 -0.125 8.344 -0.666 1.00 15.00 H new ATOM 0 HD3 PRO A 37 0.179 6.933 0.329 1.00 15.00 H new